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Add the DeepDDS model

See original GitHub issue

Please read the paper first. It is here.
There is also code-release with the paper here.
After that read the contributing guidelines.
If there is an existing open-source version of the model please take a look.
ChemicalX is built on top of PyTorch 1.10. and torchdrug.
The library heavily builds on top on torchdrug and molecules in batches are PackedGraphs.
There is already a model class under ./chemicalx/models/
Context features, drug level features, and labels are all FloatTensors.
Look at the examples and tests under ./examples/ and ./tests/.
Add auxiliary layers as you see fit - please document these, add tests, and add these layers to the main readme.md if needed.
Add typing to the initialization and forward pass.
Non-data-dependent hyper-ammeters should have default values.
Please add tests under ./tests/ and make sure that your model/layer is tested with real data.
Write an example under ./examples/. What is the AUC on the test set? Is it reasonable?

Issue Analytics

State:
Created 2 years ago
Reactions:1
Comments:6 (4 by maintainers)

Top GitHub Comments

1reaction

benedekrozemberczkicommented, Jan 14, 2022

Okay, let me switch around in a moment.

0reactions

cthoytcommented, Jan 14, 2022

I think it would be better to give Klas the easier one 😃

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